[gmx-users] tabulated force field

David van der Spoel spoel at xray.bmc.uu.se
Sun Sep 28 12:17:05 CEST 2008

Alexandr Malafeev wrote:
> Hello,
> I am use tabulated force field in my simulations, but I have a problem: 
> particles in my sistem with tabulated force field have a very big 
> velocities.
> For checking that it is not problem of potential function I create 
> simple system of argon atoms and use tabulated force field, reached out 
> by plotting LJ function with OPLS C12 and C6 coefficients, but in this 
> system velocities of particles are unrealistic big too.
> Please, tell explain me where I have error.
> Sorry for bad english.
> Thanks in advance.

Which version of gromacs? The table format has changed from 3.3 to 4.0.
In 4.0 you need to supply V, F.
In 3.3 you need to supply V, V".
Please try the tables in share/gromacs/top.

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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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